(4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 334641
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O2/c1-14-3-5-17(26-14)7-10-24-19-8-9-23(11-16(19)4-6-20(24)25)12-18-15(2)21-13-22-18/h3,5,13,16,19H,4,6-12H2,1-2H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: VOXMYJXNDPUEJT-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methyl-3H-imidazol-4-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3325799
• LogD (pH = 7.4): -0.4512116
• Log P: 0.41704997
• 摩尔折射率: 101.4055 cm^3
• 极化性: 38.668495 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5